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mir-group / flare

An open-source Python package for creating fast and accurate interatomic potentials.
https://mir-group.github.io/flare
MIT License
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Mapped GP Model Grid Options for SGP #394

Closed usamaS97 closed 8 months ago

usamaS97 commented 8 months ago

Hi MIR Team,

I have been using FLARE to create SGP Force Fields and mapping them to LAMMPS potentials.

For the 2+3 Body GP Model offered in 0.2.4 version, the user had the option to specify the Grid Dimensions to control the fidelity of the mapped model.

I am unable to find an option to specify the fidelity of the Mapped GP file from a SGP in flare==1.4.1:

flarecalculator,= calculator.SGP_Calculator.from_file('../Mods/B/otf_flare.json') flare_calculator.build_map('lmp.flare', 'saleem')

Please let me know if I am missing something.

Usama Saleem PhD Student University of Southern California

YuuuXie commented 8 months ago

Hi @usamaS97 , for the new version, it’s a different mapping mechanism for a different kernel from 2+3 body, thus it’s exact and do not need the grids any more. You can check our nature comm paper for more details

usamaS97 commented 8 months ago

Thank you so much! Will keep that in mind!